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para-Xylylenediphosphonic-acid-p,p'-bis-[metha-(diphenylmethyl)-phenylester]

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para-Xylylenediphosphonic-acid-p,p'-bis-[metha-(diphenylmethyl)-phenylester]
SpectraBase Compound ID RQpNbOHcMU
InChI InChI=1S/C46H40O6P2/c47-53(48,51-43-25-13-23-41(31-43)45(37-15-5-1-6-16-37)38-17-7-2-8-18-38)33-35-27-29-36(30-28-35)34-54(49,50)52-44-26-14-24-42(32-44)46(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-32,45-46H,33-34H2,(H,47,48)(H,49,50)
InChIKey XASOOPUJVLXSMS-UHFFFAOYSA-N
Mol Weight 750.8 g/mol
Molecular Formula C46H40O6P2
Exact Mass 750.230013 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8T5bgBpP4tw
Name para-Xylylenediphosphonic-acid-p,p'-bis-[metha-(diphenylmethyl)-phenylester]
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 750.230012998 u
Formula C46H40O6P2
InChI InChI=1S/C46H40O6P2/c47-53(48,51-43-25-13-23-41(31-43)45(37-15-5-1-6-16-37)38-17-7-2-8-18-38)33-35-27-29-36(30-28-35)34-54(49,50)52-44-26-14-24-42(32-44)46(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-32,45-46H,33-34H2,(H,47,48)(H,49,50)
InChIKey XASOOPUJVLXSMS-UHFFFAOYSA-N
Molecular Weight 750.768 g/mol
Nominal Mass 750 u
SMILES C(P(=O)(O)OC1=CC(=CC=C1)C(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(CP(=O)(O)OC2=CC(=CC=C2)C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1